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MMsINC code: MMs02319935

Type: Neutral
Formula: C₁₇H₁₈N₂O₃S₂

SMILES:

S(O)(=O)(=O)c1cc2c(cc1)c(N1C(=CC(NC1=S)(C)C)C)ccc2

InChI:

InChI=1/C17H18N2O3S2/c1-11-10-17(2,3)18-16(23)19(11)15-6-4-5-12-9-13(24(20,21)22)7-8-14(12)15/h4-10H,1-3H3,(H,18,23)(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.8292 kcal/mol

Physical Properties
Molecular Weight: 362.474 g/mol	logS: -6.08572	SlogP: 2.8977	Reactive groups: 0

Topological Properties
Globularity: 0.120186	Sterimol/B1: 2.35278	Sterimol/B2: 5.11888	Sterimol/B3: 5.67791
Sterimol/B4: 7.45112	Sterimol/L: 14.9845

Surface and Volume Properties
Accessible surface: 560.65	Positive charged surface: 279.412	Negative charged surface: 276.945	Volume: 318.375
Hydrophobic surface: 326.87	Hydrophilic surface: 233.78

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02319936
NCID-ZINC01687229